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(3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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ChemBase ID:
321589
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Molecular Formular:
C17H18F3N3O5
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Molecular Mass:
401.3371296
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Monoisotopic Mass:
401.11985535
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SMILES and InChIs
SMILES:
N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
Canonical SMILES:
O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C17H18F3N3O5/c1-9(24)13-16(27)23-7-6-22(8-12(23)14(25)21-13)15(26)10-2-4-11(5-3-10)28-17(18,19)20/h2-5,9,12-13,24H,6-8H2,1H3,(H,21,25)/t9-,12+,13+/m0/s1
InChIKey:
XPCDDLFILXTAJQ-ZWKOPEQDSA-N
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Cite this record
CBID:321589 http://www.chembase.cn/molecule-321589.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-[4-(trifluoromethoxy)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-[4-(trifluoromethoxy)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.323744
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.52278924
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LogD (pH = 7.4)
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0.5223368
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Log P
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0.52279514
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Molar Refractivity
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84.7675 cm3
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Polarizability
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33.481606 Å3
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Polar Surface Area
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99.18 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.15
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LOG S
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-1.45
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Polar Surface Area
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99.18 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent